PrSiTc2C

High-Entropy Materials HEA

MP-ID: mp-3250135 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrSiTc2C

MP-ID

mp-3250135

Elements

Sites

Density

7.7861

g/cm³

Volume

160.81

Å³

Cell a

5.8309

Cell b

5.8309

Cell c

7.3376

α Angle

90.00

β Angle

90.00

γ Angle

139.87

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.18	5.4770	1.1	(1,-1,0)
23.67	3.7585	2.7	(1,0,0)
23.67	3.7585	2.7	(0,1,0)
26.65	3.3452	23.1	(1,0,1)
26.65	3.3452	23.1	(0,1,1)
29.30	3.0481	82.9	(1,-1,2)
33.22	2.6972	84.6	(2,-1,0)
33.22	2.6972	84.6	(1,-2,0)
34.15	2.6254	100.0	(1,0,2)
34.15	2.6254	100.0	(0,1,2)
34.97	2.5656	86.0	(2,-2,1)
35.46	2.5316	29.4	(2,-1,1)
35.46	2.5316	29.4	(1,-2,1)
40.39	2.2333	63.5	(1,-1,3)
41.13	2.1945	21.1	(2,-2,2)
41.56	2.1731	3.1	(2,-1,2)
41.56	2.1731	3.1	(1,-2,2)
44.18	2.0500	22.5	(1,0,3)
44.18	2.0500	22.5	(0,1,3)
45.33	2.0007	68.0	(1,1,0)
47.30	1.9216	4.3	(3,-2,0)
47.30	1.9216	4.3	(2,-3,0)
49.00	1.8589	2.8	(3,-2,1)
49.00	1.8589	2.8	(2,-3,1)

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Energy Properties

Formation Energy/atom

-0.54924

eV/atom

Energy/atom

-20.56009

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5601

eV/atom

Volume/atom

16.08

Å³

c/a Ratio

1.2584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

16.0294

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4500

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250135

Reference Citation

The crystal structure and related material properties of PrSiTc2C were obtained from the Materials Project database (MP-ID: mp-3250135, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_PrSiTc2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83094382
_cell_length_b   5.83094108
_cell_length_c   7.33757985
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.86593397
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSiTc2C
_chemical_formula_sum   'Pr2 Si2 Tc4 C2'
_cell_volume   160.80740303
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Pr  Pr0  1  0.54486018  0.45513987  0.25000000  1.0
  Pr  Pr1  1  0.45513982  0.54486013  0.75000000  1.0
  Si  Si2  1  0.26790410  0.73209786  0.25000000  1.0
  Si  Si3  1  0.73209590  0.26790214  0.75000000  1.0
  Tc  Tc4  1  0.82747798  0.17252250  0.06008550  1.0
  Tc  Tc5  1  0.17252202  0.82747750  0.93991450  1.0
  Tc  Tc6  1  0.17252202  0.82747750  0.56008550  1.0
  Tc  Tc7  1  0.82747798  0.17252250  0.43991450  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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